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Chemical Modelling
Chemical modelling covers a wide range of hot topics and active areas in computational chemistry and related fields. With the increase in volume, velocity and variety of information, researchers can find it difficult to keep up to date with the literature in these areas. Containing both comprehensive and critical reviews, this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling.
Continuum Solvation Models in Chemical Physics
This book covers the theory and applications of continuum solvation models. The main focus is on the quantum-mechanical version of these models, but classical approaches and combined or hybrid techniques are also discussed. Devoted to solvation models in which reviews of the theory, the computational implementation Solvation continuum models are treated using the different points of view from experts belonging to different research fields Can be read at two levels: one, more introductive, and the other, more detailed (and more technical), on specific physical and numerical aspects involved in each issue and/or application Possible limitations or incompleteness of models is pointed out with, if possible, indications of future developments Four-colour representation of the computational modeling throughout.
Models for Bonding in Chemistry
A readable little book assisting the student in understanding, in a nonmathematical way, the essentials of the different bonds occurring in chemistry. Starting with a short, self-contained,introduction, Chapter 1 presents the essential elements of the variation approach to either total or second-order molecular energies, the system of atomic units (au) necessary to simplify all mathematical expressions, and an introductory description of the electron distribution in molecules. Using mostly 2x2 Hückel secular equations, Chapter 2, by far the largest part of the book because of the many implications of the chemical bond, introduces a model of bonding in homonuclear and heteronuclear diatomics...
Chemistry Through Models
The use of modelling techniques in the analysis and solution of problems in science and other fields of knowledge is widespread and has often come under intensive scrutiny. This 1978 book concerns the use of models in learning, understanding, and practising chemistry. It will therefore be of interest to chemists, biochemists and chemical engineers in research and industry, and to many students of chemical science. The chemist uses models in his work not only in the material sense, for example molecular models, but also in his patterns of thought, coming to grips with chemistry and its applications through the manipulation of models. The present work outlines the scope of modelling and, from a discussion of the general principles involved, develops themes relevant to both academic and industrial scientists.
Chemical Modeling for Air Resources
Chemical Modeling for Air Resources describes fundamental topics in chemical modeling and its scientific and regulatory applications in air pollution problems, such as ozone hole, acid rain, climate change, particulate matter, and other air toxins. A number of corroborative analysis methods are described to help extract information from model data. With many examples, Chemical Modeling for Air Resources may serve as a textbook for graduate students and reference for professionals in fields of atmospheric science, environmental science and engineering. - Presents atmospheric chemical modeling from both scientific and regulatory perspectives - Includes a range of topics for each pollutant, including the science of how it forms, its health effects, the regulatory context, and modeling - A succinct overview for air quality regulators and industry consultants interested in the most widely used modeling software
Chemical Equilibria and Kinetics in Soils
This book develops a unified, comprehensive account of the important chemical processes in soils that can be described by reactions. The perspective taken is that of chemical thermodynamics and kinetics applied to soil systems in detail in order to provide an understanding of phenomena ranging from complexation reactions to colloidal flocculation. Problem sets are included at the end of each chapter.
Thermodynamic Models for Chemical Engineering
"The selection of a relevant thermodynamic model is a prerequisite for the simulation and design of processes in the chemical and energy industries. In practice, this choice is often a real problem for the engineer or researcher who is not a specialist in thermodynamics. In this book, we present the main methodologies governing the choice of a thermodynamic model adapted to the user's needs. Although this guide is deliberately concise, it nevertheless offers several levels of study. Beyond the complete model selection algorithms, it allows the reader to take a step back from the various thermodynamic modelling approaches and to understand in substance how to calculate thermodynamic properties and phase diagrams according to the chosen approach; it also highlights the strengths and weaknesses of most of the models available in process engineering software"--Page 4 of cover.
Chemical-induced Seizures
"Since the Tokyo Sarin Subway Attack, the threat of chemical warfare agents has migrated from the battlefield to become a major concern for homeland security in the 21th century. While current fielded antidotes are able to mitigate acute high mortality ari"
Cleaner Combustion
This overview compiles the on-going research in Europe to enlarge and deepen the understanding of the reaction mechanisms and pathways associated with the combustion of an increased range of fuels. Focus is given to the formation of a large number of hazardous minor pollutants and the inability of current combustion models to predict the formation of minor products such as alkenes, dienes, aromatics, aldehydes and soot nano-particles which have a deleterious impact on both the environment and on human health. Cleaner Combustion describes, at a fundamental level, the reactive chemistry of minor pollutants within extensively validated detailed mechanisms for traditional fuels, but also innovat...
